6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole

C65H48N12O4 — CID 91804397

IUPAC6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole
SMILESc1cnnc(-c2nccnc2C2CNCCN2c2cccc3c2OC(C2c4ccccc4OC2c2c(-c4c(C5NCc6ccccc65)c(-c5cc6ccccc6[nH]5)c(-c5n[nH]c6ccccc56)c5nc[nH]c45)oc4ccccc24)O3)c1
InChIInChI=1S/C65H48N12O4/c1-3-15-37-36(14-1)32-69-56(37)53-52(44-31-35-13-2-7-19-41(35)73-44)54(57-38-16-4-8-20-42(38)75-76-57)60-61(71-34-70-60)55(53)64-50(39-17-5-9-23-47(39)79-64)63-51(40-18-6-10-24-48(40)78-63)65-80-49-25-11-22-45(62(49)81-65)77-30-29-66-33-46(77)59-58(67-27-28-68-59)43-21-12-26-72-74-43/h1-28,31,34,46,51,56,63,65-66,69,73H,29-30,32-33H2,(H,70,71)(H,75,76)
InChIKeyQLSCMBQRTXZXSO-UHFFFAOYSA-N
MW1061.18 g/mol
LogP12.27
Rot. Bonds9

About 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole

6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole (PubChem CID 91804397) has the molecular formula C65H48N12O4 and a molecular weight of 1061.18 g/mol. Its IUPAC name is 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole
PubChem CID91804397
Molecular FormulaC65H48N12O4
Molecular Weight1061.18 g/mol
Exact Mass1060.39
IUPAC Name6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole
SMILESc1cnnc(-c2nccnc2C2CNCCN2c2cccc3c2OC(C2c4ccccc4OC2c2c(-c4c(C5NCc6ccccc65)c(-c5cc6ccccc6[nH]5)c(-c5n[nH]c6ccccc56)c5nc[nH]c45)oc4ccccc24)O3)c1
InChIInChI=1S/C65H48N12O4/c1-3-15-37-36(14-1)32-69-56(37)53-52(44-31-35-13-2-7-19-41(35)73-44)54(57-38-16-4-8-20-42(38)75-76-57)60-61(71-34-70-60)55(53)64-50(39-17-5-9-23-47(39)79-64)63-51(40-18-6-10-24-48(40)78-63)65-80-49-25-11-22-45(62(49)81-65)77-30-29-66-33-46(77)59-58(67-27-28-68-59)43-21-12-26-72-74-43/h1-28,31,34,46,51,56,63,65-66,69,73H,29-30,32-33H2,(H,70,71)(H,75,76)
InChIKeyQLSCMBQRTXZXSO-UHFFFAOYSA-N
XLogP12.27
TPSA192.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.18
LogP ≤ 512.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole with MolForge

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Related Compounds

2-(1,3-benzodioxol-2-yl)-4-[3-(1-benzofuran-2-yl)-1-benzofuran-2-yl]-5-(2,3-dihydro-1H-isoindol-1-yl)-7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-1-(2-pyrazin-2-yl-2-pyridazin-3-ylpiperazin-1-yl)benzimidazole
CID 91416477
7-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-1H-benzimidazole
CID 91806154
1-[5-[[2-(2-propan-2-ylpyrazol-3-yl)cyclohexen-1-yl]methoxy]-1H-benzimidazol-4-yl]ethanone;1-[6-[[5-(2-propan-2-ylpyrazol-3-yl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2H-indazol-7-yl]ethanone;1-[6-[[3-(2-propan-2-ylpyrazol-3-yl)pyrazin-2-yl]methoxy]-2H-indazol-7-yl]ethanone;1-[5-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-1H-benzimidazol-4-yl]ethanone;1-[6-[[2-(2-propan-2-ylpyrazol-3-yl)-3-pyridinyl]methoxy]-2H-indazol-7-yl]ethanone
CID 157263508
1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-4-(1H-imidazol-5-yl)butan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-(2-methoxy-6-methylphenyl)propan-1-one;1-[5-[(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)piperidin-4-yl]-2-fluorophenyl]-3-pyridin-2-ylpropan-1-one;5-[[(3S,4R)-1-methyl-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole;5-[[(3S,4R)-4-(4-methylphenyl)piperidin-3-yl]methoxy]-1H-indazole
CID 158364070
ethane;6-hydroxy-4,7-dimethyl-3H-benzimidazole-5-carbaldehyde;6-hydroxy-4,7-dimethyl-1-benzofuran-5-carbaldehyde;6-hydroxy-4,7-dimethyl-2-benzofuran-5-carbaldehyde;bis(3-hydroxy-1,4-dimethyl-9H-carbazole-2-carbaldehyde);6-hydroxy-4,7-dimethyl-1H-indene-5-carbaldehyde;6-hydroxy-4,7-dimethyl-2H-isoindole-5-carbaldehyde;6-hydroxy-7,8-dimethylphthalazine-5-carbaldehyde;7-hydroxy-5,6-dimethylquinazoline-8-carbaldehyde;6-hydroxy-7,8-dimethylquinoxaline-5-carbaldehyde;5-hydroxy-3,4,7-trimethyl-3a,7a-dihydro-1,2-benzoxazole-6-carbaldehyde
CID 159975747
tris(2-amino-5-methyl-N-propan-2-yl-1H-benzimidazole-4-carboxamide);4-methoxy-N-propan-2-yl-1H-indole-2-carboxamide;tris(5-methyl-N-propan-2-yl-1H-indazole-4-carboxamide);1-methyl-N-propan-2-ylindole-2-carboxamide;5-methyl-N-propan-2-yl-1,2-oxazole-3-carboxamide;4-oxo-N-propan-2-yl-1H-pyridine-2-carboxamide;bis(6-oxo-N-propan-2-yl-1H-pyridine-2-carboxamide);N-propan-2-yl-1-benzofuran-2-carboxamide;N-propan-2-yl-[1,3]dioxolo[4,5-b]pyrazine-5-carboxamide;N-propan-2-yl-1H-indole-2-carboxamide;N-propan-2-ylquinoxaline-2-carboxamide
CID 167657307

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole?
The IUPAC name of 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole (CID 91804397) is 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole.
What is the SMILES notation for 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole?
The canonical SMILES for 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole is c1cnnc(-c2nccnc2C2CNCCN2c2cccc3c2OC(C2c4ccccc4OC2c2c(-c4c(C5NCc6ccccc65)c(-c5cc6ccccc6[nH]5)c(-c5n[nH]c6ccccc56)c5nc[nH]c45)oc4ccccc24)O3)c1.
What is the InChIKey of 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole?
The InChIKey is QLSCMBQRTXZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48N12O4/c1-3-15-37-36(14-1)32-69-56(37)53-52(44-31-35-13-2-7-19-41(35)73-44)54(57-38-16-4-8-20-42(38)75-76-57)60-61(71-34-70-60)55(53)64-50(39-17-5-9-23-47(39)79-64)63-51(40-18-6-10-24-48(40)78-63)65-80-49-25-11-22-45(62(49)81-65)77-30-29-66-33-46(77)59-58(67-27-28-68-59)43-21-12-26-72-74-43/h1-28,31,34,46,51,56,63,65-66,69,73H,29-30,32-33H2,(H,70,71)(H,75,76).
What are the key properties of 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole?
6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole has a molecular weight of 1061.18 g/mol, XLogP of 12.27, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1H-isoindol-1-yl)-4-(1H-indazol-3-yl)-5-(1H-indol-2-yl)-7-[3-[3-[4-[2-(3-pyridazin-3-ylpyrazin-2-yl)piperazin-1-yl]-1,3-benzodioxol-2-yl]-2,3-dihydro-1-benzofuran-2-yl]-1-benzofuran-2-yl]-1H-benzimidazole is sourced from PubChem (CID 91804397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).